2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C34H37BO3 — CID 170924890

IUPAC2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc3c2oc2ccccc23)OC1(C)C
InChIInChI=1S/C34H37BO3/c1-32(2)33(3,4)38-35(37-32)29-17-25(16-28-27-7-5-6-8-30(27)36-31(28)29)24-9-11-26(12-10-24)34-18-21-13-22(19-34)15-23(14-21)20-34/h5-12,16-17,21-23H,13-15,18-20H2,1-4H3
InChIKeyNCAWHWNKXZHOMH-UHFFFAOYSA-N
MW504.48 g/mol
LogP8.02
Rot. Bonds3

About 2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 170924890) has the molecular formula C34H37BO3 and a molecular weight of 504.48 g/mol. Its IUPAC name is 2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID170924890
Molecular FormulaC34H37BO3
Molecular Weight504.48 g/mol
Exact Mass504.28
IUPAC Name2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc3c2oc2ccccc23)OC1(C)C
InChIInChI=1S/C34H37BO3/c1-32(2)33(3,4)38-35(37-32)29-17-25(16-28-27-7-5-6-8-30(27)36-31(28)29)24-9-11-26(12-10-24)34-18-21-13-22(19-34)15-23(14-21)20-34/h5-12,16-17,21-23H,13-15,18-20H2,1-4H3
InChIKeyNCAWHWNKXZHOMH-UHFFFAOYSA-N
XLogP8.02
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.48
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[3-[4-(1-adamantyl)phenyl]-5-tert-butylphenyl]dibenzofuran
CID 170924880
2-[4-(1-adamantyl)naphthalen-1-yl]-4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine
CID 169054715
2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine
CID 169054790
2-chloro-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine;2-dibenzofuran-4-yl-4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]phenyl]-1,3,5-triazine
CID 160760969
2-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine
CID 169054827
2-[3-[4-(1-adamantyl)phenyl]-5-pyridin-4-ylphenyl]-4-dibenzofuran-4-yl-6-(2,8-diphenyldibenzofuran-4-yl)-1,3,5-triazine
CID 169054639
4,4,5,5-tetramethyl-2-(4-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-1,3,2-dioxaborolane
CID 177271256
1-N-[4-(1-adamantyl)phenyl]-3-N-dibenzofuran-3-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 155421754
9-[4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]-4-phenylcarbazole
CID 169055124
2-[4-[4-(1-adamantyl)phenyl]phenyl]-4-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,5-triazine
CID 168808134
4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine
CID 169054724
2-phenyl-6-(4-phenylphenyl)-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]-1,4-dihydro-1,3,5-triazine
CID 163968569

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 170924890) is 2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc3c2oc2ccccc23)OC1(C)C.
What is the InChIKey of 2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is NCAWHWNKXZHOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37BO3/c1-32(2)33(3,4)38-35(37-32)29-17-25(16-28-27-7-5-6-8-30(27)36-31(28)29)24-9-11-26(12-10-24)34-18-21-13-22(19-34)15-23(14-21)20-34/h5-12,16-17,21-23H,13-15,18-20H2,1-4H3.
What are the key properties of 2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 504.48 g/mol, XLogP of 8.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 170924890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).